3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid

C41H55N7O4S — CID 163243337

IUPAC3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(COC(C)C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)c1C
InChIInChI=1S/C41H55N7O4S/c1-26(2)51-23-30-14-10-12-27(3)35(30)36-28(4)37(46-39(45-36)47-53-33-15-11-13-29(18-33)38(49)50)52-24-31(19-40(5,6)7)42-22-34-43-20-32(21-44-34)48-17-16-41(8,9)25-48/h10-15,18,20-21,26,31,42H,16-17,19,22-25H2,1-9H3,(H,49,50)(H,45,46,47)
InChIKeyOODAXESEKNTCJQ-UHFFFAOYSA-N
MW742.00 g/mol
LogP8.50
Rot. Bonds16

About 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163243337) has the molecular formula C41H55N7O4S and a molecular weight of 742.00 g/mol. Its IUPAC name is 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
PubChem CID163243337
Molecular FormulaC41H55N7O4S
Molecular Weight742.00 g/mol
Exact Mass741.40
IUPAC Name3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
SMILESCc1cccc(COC(C)C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)c1C
InChIInChI=1S/C41H55N7O4S/c1-26(2)51-23-30-14-10-12-27(3)35(30)36-28(4)37(46-39(45-36)47-53-33-15-11-13-29(18-33)38(49)50)52-24-31(19-40(5,6)7)42-22-34-43-20-32(21-44-34)48-17-16-41(8,9)25-48/h10-15,18,20-21,26,31,42H,16-17,19,22-25H2,1-9H3,(H,49,50)(H,45,46,47)
InChIKeyOODAXESEKNTCJQ-UHFFFAOYSA-N
XLogP8.50
TPSA134.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The IUPAC name of 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163243337) is 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid.
What is the SMILES notation for 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The canonical SMILES for 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(COC(C)C)c1-c1nc(NSc2cccc(C(=O)O)c2)nc(OCC(CC(C)(C)C)NCc2ncc(N3CCC(C)(C)C3)cn2)c1C.
What is the InChIKey of 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
The InChIKey is OODAXESEKNTCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O4S/c1-26(2)51-23-30-14-10-12-27(3)35(30)36-28(4)37(46-39(45-36)47-53-33-15-11-13-29(18-33)38(49)50)52-24-31(19-40(5,6)7)42-22-34-43-20-32(21-44-34)48-17-16-41(8,9)25-48/h10-15,18,20-21,26,31,42H,16-17,19,22-25H2,1-9H3,(H,49,50)(H,45,46,47).
What are the key properties of 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?
3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 742.00 g/mol, XLogP of 8.50, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methyl-6-[2-methyl-6-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163243337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).